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DOE OSTI2020

Materials Data on SnBi3Te4 by Materials Project

(SnBi2Te3)2SnBi5Te6 is MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SnBi2Te3 sheet oriented in the (0, 0, 1) direction and one SnBi5Te6 sheet oriented in the (0, 0, 1) direction. In the SnBi2Te3 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sn–Te bond distances ranging from 3.00–3.37 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sn–Te bond distances ranging from 3.02–3.36 Å. There are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.56–3.61 Å. In the third Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.14–3.23 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the SnBi5Te6 sheet, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sn–Te bond distances ranging from 3.03–3.36 Å. There are five inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.05–3.35 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.59–3.65 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.10–3.26 Å. In the fifth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Te bond distances ranging from 3.15–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi2+ atoms to form TeSn2Bi4 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to one Sn2+ and five Bi2+ atoms to form TeSnBi5 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sn2+ and two equivalent Bi2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi2+ atom. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSnBi5 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeTe3 by Materials Project

Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six GeTe4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six GeTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.61 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Cu–Te bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.61 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cu–Te bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.72–2.74 Å. In the second Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share a cornercorner with one GeTe4 tetrahedra and corners with eleven CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.67–2.78 Å. In the third Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.67–2.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share a cornercorner with one GeTe4 tetrahedra and corners with eleven CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.69–2.77 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the second Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the fifth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the sixth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the seventh Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the eighth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the ninth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the tenth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the eleventh Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Te8)4 by Materials Project

Rb3(Cr5Te8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two Cr+3.05+ and eight Te2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Rb–Cr bond lengths. There are a spread of Rb–Te bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent Cr+3.05+ and eight Te2- atoms. Both Rb–Cr bond lengths are 3.05 Å. There are a spread of Rb–Te bond distances ranging from 3.52–3.95 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form distorted CrRbTe5 octahedra that share a cornercorner with one CrRbTe5 octahedra and an edgeedge with one CrTe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–Te bond distances ranging from 2.65–3.09 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.65–3.10 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to five Te2- atoms to form distorted edge-sharing CrTe5 trigonal bipyramids. There are a spread of Cr–Te bond distances ranging from 2.66–3.11 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.66–3.09 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.92 Å) and one longer (1.97 Å) Cr–Te bond length. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Cr–Te bond length. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. Both Cr–Te bond lengths are 1.87 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cr–Te bond length. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two Cr+3.05+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Cr+3.05+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sm4(CuTe2)5 by Materials Project

K3Sm4(CuTe2)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.52–3.80 Å. In the second K1+ site, K1+ is bonded to seven Te2- atoms to form distorted KTe7 pentagonal bipyramids that share corners with six SmTe6 octahedra, corners with eight CuTe4 tetrahedra, edges with three SmTe6 octahedra, edges with three CuTe4 tetrahedra, a faceface with one SmTe6 octahedra, and faces with two equivalent KTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of K–Te bond distances ranging from 3.49–3.75 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.55–4.01 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sm–Te bond distances ranging from 3.06–3.22 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one KTe7 pentagonal bipyramid, edges with four CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sm–Te bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with four CuTe4 tetrahedra, a faceface with one KTe7 pentagonal bipyramid, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sm–Te bond distances ranging from 3.05–3.26 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, and edges with four CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sm–Te bond distances ranging from 3.06–3.16 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SmTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cu–Te bond distances ranging from 2.67–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five SmTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four SmTe6 octahedra, and an edgeedge with one KTe7 pentagonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.67–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, and edges with four SmTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.84 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three SmTe6 octahedra, corners with nine CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of Cu–Te bond distances ranging from 2.68–2.93 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one K1+, three Sm3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKSm3Cu2 pentagonal pyramids. In the second Te2- site, Te2- is bonded to one K1+, three Sm3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKSm3Cu2 pentagonal pyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Sm3+, and two Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the ninth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent K1+, two Sm3+, and three Cu1+ atoms. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Sm3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16(Mo3Ru)3 by Materials Project

Te16(Mo3Ru)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo+2.89+ sites. In the first Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the second Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.84 Å. In the third Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.76–2.88 Å. In the fourth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.85 Å. In the fifth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the sixth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.84 Å. In the seventh Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the eighth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the ninth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.66–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share corners with four MoTe5 square pyramids and edges with five MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.68–2.81 Å. In the third Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.82 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.89+ and two Ru2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two Mo+2.89+ and one Ru2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo+2.89+ and two Ru2+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.89+ and two Ru2+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8SrTe6 by Materials Project

K8SrTe6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.75 Å. Sr2+ is bonded in a distorted tetrahedral geometry to four equivalent Te+1.67- atoms. All Sr–Te bond lengths are 3.26 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Te+1.67- atoms. Both Te–Te bond lengths are 3.14 Å. In the second Te+1.67- site, Te+1.67- is bonded in a 9-coordinate geometry to eight equivalent K1+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimental study on the role of the target electron temperature as a key parameter linking recycling to plasma performance in JET-ILW*

Changes in global and edge plasma parameters (H98(y,2), dimensionless collisionality ν*, core density peaking, separatrix density ne,sep) with variations in the D2 fueling rate and divertor configuration are unified into a single trend when mapped to $\langle$Te,ot$\rangle$, the spatially averaged spectroscopically derived outer target electron temperature. Dedicated JET with the ITER-like wall (JET-ILW) experiments in combination with an extended JET-ILW database of unseeded low-triangularity H-mode plasmas spanning a wide range of D2 fueling rates, Ip, Bt and heating power have demonstrated the importance of $\langle$Te,ot$\rangle$ as a key physics parameter linking the recycling particle source and detachment with plasma performance. The remarkably robust H98(y,2) trend with $\langle$Te,ot$\rangle$ is connected to a strong inverse correlation between $\langle$Te,ot$\rangle$, ne,sep and ν*, thus directly linking changes in the divertor recycling moderated by $\langle$Te,ot$\rangle$ with the previously established relationship between ν*, core density peaking and core pressure resulting in a degradation in core plasma performance with decreasing $\langle$Te,ot$\rangle$ (increasing ν*). Additionally, a strong inverse correlation between the separatrix to pedestal density ratio, ne,sep/ne,ped, and $\langle$Te,ot$\rangle$ is also established, with the rise in ne,sep/ne,ped saturating at $\langle$Te,ot$\rangle$ > 10 eV. A strong reduction in H98(y,2) is observed as $\langle$Te,ot$\rangle$ is driven from 30 to 10 eV via additional D2 gas fueling, while the divertor remains attached. Consequently, the pronounced performance degradation in attached divertor conditions has implications for impurity seeding radiative divertor scenarios, in which H98(y,2) is already low (~0.7) before impurities are injected into the plasma since moderate gas fueling rates are required to promote high divertor neutral pressure. A favorable pedestal pressure, pe,ped, dependence on Ip has also been observed, with an overall increase in pe,ped at Ip = 3.4 MA as $\langle$Te,ot$\rangle$ is driven down from attached to high-recycling divertor conditions. In contrast, pe,ped is reduced with decreasing $\langle$Te,ot$\rangle$ in the lower Ip branches. Further work is needed to (i) clarify the potential role of edge opacity on the observed favorable pedestal pressure Ip scaling; as well as to (ii) project the global and edge plasma performance trends with $\langle$Te,ot$\rangle$ to reactor-scale devices to improve predictive capability of the coupling between recycling and confined plasma fueling in what are foreseen to be more opaque edge plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

The Electrochemical Behavior of Tellurium Tetrachloride in LiCl-KCl Eutectic Molten Salt at 450 ºC

Cyclic voltammetry CV), square wave voltammetry (SWV), and electrochemical impedance spectroscopy measurements were carried out in 1 and 5 wt% TeCl 4 containing LiCl-KCl eutectic molten salt at 450 °C using tungsten and glassy carbon as working electrodes. Reduction of Te(IV) to Te(0) occurred in three steps at potentials more negative than -0.4 V Ag/AgCl . The Te(0) was further reduced to Te 2- at more negative potentials. Formation of Te 2- was observed at potentials more negative than -2.2 V Ag/AgCl . Diffusivities of Te 4+ , Te 2+ , and Te 2- and their formal potentials were estimated from the CV data. The diffusion coefficients of Te 4+ , Te 2+ and Te 2- were 0.9 × 10 -5 , 3.8 × 10 -5 , and 1.5 × 10 -5 cm 2 s -1 , respectively in the 1 wt% TeCl 4 containing LiCl-KCl molten salt. The diffusivity of Te species generally decreased with increase in the concentration of TeCl 4 .

Electrochemistry↗
DOE OSTI2020

Materials Data on CaTe3O8 by Materials Project

CaTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.49–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are a spread of Te–Te bond distances ranging from 3.01–3.28 Å. In the third Te1- site, Te1- is bonded to four Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.04 Å) and two longer (3.15 Å) Te–Te bond lengths. In the fourth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom. In the fifth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te5 by Materials Project

Ga2Te5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ga2+ is bonded to four equivalent Te+0.80- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. There are two inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.05 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent Ga2+ and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(NiTe)2 by Materials Project

Ta(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(NiTe)2 sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 11-coordinate geometry to eight Ni and three Te atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.76 Å. There are two shorter (2.90 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ni–Te bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Ni–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7(OF5)6 by Materials Project

Te7(OF5)6 is Protactinium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Te7(OF5)6 cluster. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. The O–Te bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.86 Å. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te by Materials Project

Tl2Te crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Tl–Te bond distances ranging from 3.41–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.17 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.89 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.31–3.85 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–4.20 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.36 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.80 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–4.09 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.07 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.39 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4 by Materials Project

TaTe4 crystallizes in the tetragonal P4/ncc space group. The structure is one-dimensional and consists of four TaTe4 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Ta–Te bond lengths. There are three inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Cu5Te12 by Materials Project

V6Cu5Te12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four Te2- atoms to form distorted VTe4 trigonal pyramids that share corners with three equivalent VTe7 pentagonal bipyramids and an edgeedge with one VTe4 trigonal pyramid. There are a spread of V–Te bond distances ranging from 2.81–2.94 Å. In the second V+3.17+ site, V+3.17+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of V–Te bond distances ranging from 2.62–3.10 Å. In the third V+3.17+ site, V+3.17+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of V–Te bond distances ranging from 2.71–2.79 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to five Te2- atoms to form distorted VTe5 trigonal bipyramids that share a cornercorner with one VTe6 octahedra, corners with two equivalent VTe7 pentagonal bipyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one VTe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Te bond distances ranging from 2.71–2.81 Å. In the fifth V+3.17+ site, V+3.17+ is bonded to seven Te2- atoms to form distorted VTe7 pentagonal bipyramids that share corners with two equivalent VTe6 octahedra, a cornercorner with one CuTe5 trigonal bipyramid, corners with two equivalent VTe5 trigonal bipyramids, corners with three equivalent VTe4 trigonal pyramids, and an edgeedge with one CuTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of V–Te bond distances ranging from 2.75–3.32 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with two equivalent VTe7 pentagonal bipyramids, a cornercorner with one VTe5 trigonal bipyramid, an edgeedge with one VTe6 octahedra, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one VTe5 trigonal bipyramid. There are a spread of V–Te bond distances ranging from 2.70–2.87 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and five Te2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Te bond distances ranging from 2.80–3.36 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and three Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.61–2.77 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.51–3.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.64–2.90 Å. In the fifth Cu1+ site, Cu1+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share a cornercorner with one VTe7 pentagonal bipyramid, edges with two equivalent VTe6 octahedra, an edgeedge with one VTe7 pentagonal bipyramid, and edges with two equivalent VTe5 trigonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.65–2.92 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two V+3.17+ and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three V+3.17+ and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three V+3.17+ and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+3.17+ and one Cu1+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two V+3.17+ and two Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+3.17+ and three Cu1+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted bent 120 degrees geometry to two V+3.17+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one V+3.17+ and two Cu1+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to two V+3.17+ and one Cu1+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three V+3.17+ and one Cu1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three V+3.17+ and one Cu1+ atom. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two V+3.17+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTe3O8 by Materials Project

DyTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Te–O bond distances ranging from 1.97–2.23 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Dy and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Dy and two Te atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Dy and two equivalent Te atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Dy and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe by Materials Project

SbTe crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction and two Sb2Te3 sheets oriented in the (0, 0, 1) direction. In the Sb sheet, Sb is bonded in a 3-coordinate geometry to three equivalent Sb atoms. All Sb–Sb bond lengths are 2.95 Å. In each Sb2Te3 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three equivalent Sb atoms. In the second Te site, Te is bonded to six Sb atoms to form edge-sharing TeSb6 octahedra. In the third Te site, Te is bonded in a 3-coordinate geometry to three equivalent Sb atoms.

36 MATERIALS SCIENCE↗